| PUBCHEM ID |
91864475
|
| UNII |
9VAJ5Q3BGM
|
| Preferred Term |
CALCIUM .BETA.-SITOSTERYL SULFATE
|
| CAS |
107964-05-6
|
| INCHIKEY |
YTLHIRCTOCPCQH-WSYSVLTHSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@@H](CC[C@H](C)[C@H](CC1)[C@](C)(CC2)[C@H]1[C@@H]1[C@@H]2[C@](C)(CC[C@H](C2)OS(O)(=O)=O)C2=CC1)C(C)C
|
| Total Surface Area |
374,88
|
| Relative PSA |
0,13786
|
| TPSA |
71,98
|
| cLogS |
-5,523
|
| MW |
494,778
|
| cLogP |
6,2404
|
| H-Acceptors |
4
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
-4,7096
|
| DrugScore |
0,160566716103515
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,5768
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Strong inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,7898
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8812
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4426
|
| Carcinogenicity (Three-class) |
Non-required
|
